(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide

C29H33NO5 — CID 5480793

IUPAC(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
SMILESCOCOc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIInChI=1S/C29H33NO5/c1-34-19-35-27-14-8-6-12-22(27)16-24(31)17-23(15-20-9-3-2-4-10-20)29(33)30-28-25-13-7-5-11-21(25)18-26(28)32/h2-14,23-24,26,28,31-32H,15-19H2,1H3,(H,30,33)/t23-,24-,26-,28?/m1/s1
InChIKeyGXMYJDJUGLWQHB-PQJAERKNSA-N
MW475.59 g/mol
LogP3.60
Rot. Bonds11

About (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide

(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide (PubChem CID 5480793) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
PubChem CID5480793
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide
SMILESCOCOc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIInChI=1S/C29H33NO5/c1-34-19-35-27-14-8-6-12-22(27)16-24(31)17-23(15-20-9-3-2-4-10-20)29(33)30-28-25-13-7-5-11-21(25)18-26(28)32/h2-14,23-24,26,28,31-32H,15-19H2,1H3,(H,30,33)/t23-,24-,26-,28?/m1/s1
InChIKeyGXMYJDJUGLWQHB-PQJAERKNSA-N
XLogP3.60
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
(2R,4R)-2-benzyl-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-phenylphenyl)pentanamide
CID 10278160
(2R,4S)-5-amino-2-benzyl-4-hydroxy-N-[(1S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 144626125
(2R,4R)-2-benzyl-5-(1,1-dioxo-1-benzothiophen-2-yl)-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 10207386
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]cycloheptanecarboxamide
CID 90153982
2-benzyl-4-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pentanamide
CID 123549419
4-[[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]sulfamoyl]benzoic acid
CID 118334835
N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-4-ethenylbenzamide
CID 90154704
tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate
CID 67770599
2-(2-methoxyethoxy)ethyl N-[3-hydroxy-6-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-[[4-(2-methoxyethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70059510
(2E,3Z)-N-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-2-ethylidenehexa-3,5-dienamide
CID 90154013
2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide
CID 144626010

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide?
The IUPAC name of (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide (CID 5480793) is (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide.
What is the SMILES notation for (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide?
The canonical SMILES for (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide is COCOc1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O.
What is the InChIKey of (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide?
The InChIKey is GXMYJDJUGLWQHB-PQJAERKNSA-N. The full InChI is InChI=1S/C29H33NO5/c1-34-19-35-27-14-8-6-12-22(27)16-24(31)17-23(15-20-9-3-2-4-10-20)29(33)30-28-25-13-7-5-11-21(25)18-26(28)32/h2-14,23-24,26,28,31-32H,15-19H2,1H3,(H,30,33)/t23-,24-,26-,28?/m1/s1.
What are the key properties of (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide?
(2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide has a molecular weight of 475.59 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-benzyl-4-hydroxy-N-[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[2-(methoxymethoxy)phenyl]pentanamide is sourced from PubChem (CID 5480793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).